3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C29H49N7O12 — CID 146259433

IUPAC3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC=O)C(=O)NCCCOC(=O)N(C)CCN(C)CCCN1CCOCC1
InChIInChI=1S/C29H49N7O12/c1-20(38)31-22(18-24(39)40)27(44)33-23(19-25(41)42)28(45)32-21(6-14-37)26(43)30-7-4-15-48-29(46)35(3)11-10-34(2)8-5-9-36-12-16-47-17-13-36/h14,21-23H,4-13,15-19H2,1-3H3,(H,30,43)(H,31,38)(H,32,45)(H,33,44)(H,39,40)(H,41,42)
InChIKeySJWAPXXWJVLIPP-UHFFFAOYSA-N
MW687.75 g/mol
LogP-2.77
Rot. Bonds23

About 3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 146259433) has the molecular formula C29H49N7O12 and a molecular weight of 687.75 g/mol. Its IUPAC name is 3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID146259433
Molecular FormulaC29H49N7O12
Molecular Weight687.75 g/mol
Exact Mass687.34
IUPAC Name3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC=O)C(=O)NCCCOC(=O)N(C)CCN(C)CCCN1CCOCC1
InChIInChI=1S/C29H49N7O12/c1-20(38)31-22(18-24(39)40)27(44)33-23(19-25(41)42)28(45)32-21(6-14-37)26(43)30-7-4-15-48-29(46)35(3)11-10-34(2)8-5-9-36-12-16-47-17-13-36/h14,21-23H,4-13,15-19H2,1-3H3,(H,30,43)(H,31,38)(H,32,45)(H,33,44)(H,39,40)(H,41,42)
InChIKeySJWAPXXWJVLIPP-UHFFFAOYSA-N
XLogP-2.77
TPSA253.32 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.75
LogP ≤ 5-2.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[methyl(3-morpholin-4-ylpropyl)amino]propanoic acid
CID 82328722
(2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide
CID 59561986
2-amino-3-methoxy-N-(3-morpholin-4-ylpropyl)propanamide
CID 81081646
3-[methyl(2-morpholin-4-ylethyl)amino]propanoic acid
CID 60987134
hexadecyl N-(3-morpholin-4-ylpropyl)carbamate
CID 18968646
3-[3-morpholin-4-ylpropyl(propan-2-yl)amino]propanoic acid
CID 82328609
4-[(2-amino-3-morpholin-4-ylpropanoyl)amino]butanoic acid
CID 123232497
3-[(2-amino-2-oxoethyl)-(3-morpholin-4-ylpropyl)amino]propanoic acid
CID 82326743
(2S)-2-amino-3,3-dimethyl-N-(4-morpholin-4-ylbutyl)butanamide;dihydrochloride
CID 119852486
5-(2-morpholin-4-ylethylamino)pentanoic acid
CID 103235757
2-[(2,2-diphenylacetyl)amino]-4-methyl-N-[1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]pentanamide
CID 11512168
6-(3-morpholin-4-ylpropylcarbamoylamino)hexanoic acid
CID 61194288

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 146259433) is 3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC=O)C(=O)NCCCOC(=O)N(C)CCN(C)CCCN1CCOCC1.
What is the InChIKey of 3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is SJWAPXXWJVLIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N7O12/c1-20(38)31-22(18-24(39)40)27(44)33-23(19-25(41)42)28(45)32-21(6-14-37)26(43)30-7-4-15-48-29(46)35(3)11-10-34(2)8-5-9-36-12-16-47-17-13-36/h14,21-23H,4-13,15-19H2,1-3H3,(H,30,43)(H,31,38)(H,32,45)(H,33,44)(H,39,40)(H,41,42).
What are the key properties of 3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 687.75 g/mol, XLogP of -2.77, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 146259433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).